N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide

C52H35N3O — CID 156646981

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1c(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C52H35N3O/c53-50(55-51(34-18-5-2-6-19-34)54-32-33-16-3-1-4-17-33)43-28-15-27-42-41-26-14-25-40(48(41)56-49(42)43)39-24-13-23-38-37-22-9-12-31-46(37)52(47(38)39)44-29-10-7-20-35(44)36-21-8-11-30-45(36)52/h1-31H,32H2,(H2,53,54,55)
InChIKeyOERICOAHJBPZPP-UHFFFAOYSA-N
MW717.87 g/mol
LogP11.95
Rot. Bonds5

About N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide (PubChem CID 156646981) has the molecular formula C52H35N3O and a molecular weight of 717.87 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
PubChem CID156646981
Molecular FormulaC52H35N3O
Molecular Weight717.87 g/mol
Exact Mass717.28
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1c(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C52H35N3O/c53-50(55-51(34-18-5-2-6-19-34)54-32-33-16-3-1-4-17-33)43-28-15-27-42-41-26-14-25-40(48(41)56-49(42)43)39-24-13-23-38-37-22-9-12-31-46(37)52(47(38)39)44-29-10-7-20-35(44)36-21-8-11-30-45(36)52/h1-31H,32H2,(H2,53,54,55)
InChIKeyOERICOAHJBPZPP-UHFFFAOYSA-N
XLogP11.95
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide (CID 156646981) is N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide is N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1c(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
The InChIKey is OERICOAHJBPZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O/c53-50(55-51(34-18-5-2-6-19-34)54-32-33-16-3-1-4-17-33)43-28-15-27-42-41-26-14-25-40(48(41)56-49(42)43)39-24-13-23-38-37-22-9-12-31-46(37)52(47(38)39)44-29-10-7-20-35(44)36-21-8-11-30-45(36)52/h1-31H,32H2,(H2,53,54,55).
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide has a molecular weight of 717.87 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide is sourced from PubChem (CID 156646981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).